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Added orbital labels to 'proj_params'

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When PROJCAR is read it assigns the orbitals by their corresponding
labels. These labels are now added to the dictionary 'proj_params'.
Although they are not used currently they can be handy when it comes
to identifying the character of the orbitals.
Also, the order of orbital labels for p- and d-orbitals was changed
to conform to the convention of the old PROCAR file.
This commit is contained in:
Oleg E. Peil 2015-11-10 15:32:15 +01:00
parent 63eb4c2089
commit bf34d968cc
1 changed files with 3 additions and 1 deletions
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4
python/vasp/vaspio.py
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@ -91,7 +91,7 @@ class Plocar:
Returns projector parameters (site/orbital indices etc.) and an array Returns projector parameters (site/orbital indices etc.) and an array
with projectors. with projectors.
""" """
orb_labels = ["s", "pz", "px", "py", "dz2", "dxz", "dyz", "dx2-y2", "dxy", orb_labels = ["s", "py", "pz", "px", "dxy", "dyz", "dz2", "dxz", "dx2-y2",
"fz3", "fxz2", "fyz2", "fz(x2-y2)", "fxyz", "fx(x2-3y2)", "fy(3x2-y2)"] "fz3", "fxz2", "fyz2", "fz(x2-y2)", "fxyz", "fx(x2-3y2)", "fy(3x2-y2)"]
def lm_to_l_m(lm): def lm_to_l_m(lm):
@ -117,6 +117,7 @@ class Plocar:
for il in xrange(norb): for il in xrange(norb):
ip_new = iproj_site * norb + il ip_new = iproj_site * norb + il
ip_prev = (iproj_site - 1) * norb + il ip_prev = (iproj_site - 1) * norb + il
proj_params[ip_new]['label'] = proj_params[ip_prev]['label']
proj_params[ip_new]['isite'] = isite proj_params[ip_new]['isite'] = isite
proj_params[ip_new]['l'] = proj_params[ip_prev]['l'] proj_params[ip_new]['l'] = proj_params[ip_prev]['l']
proj_params[ip_new]['m'] = proj_params[ip_prev]['m'] proj_params[ip_new]['m'] = proj_params[ip_prev]['m']
@ -134,6 +135,7 @@ class Plocar:
l, m = lm_to_l_m(lm) l, m = lm_to_l_m(lm)
# For the first read 'iproj_site = 0' and only orbital index 'il' is used # For the first read 'iproj_site = 0' and only orbital index 'il' is used
proj_params[il]['label'] = label
proj_params[il]['isite'] = isite proj_params[il]['isite'] = isite
proj_params[il]['l'] = l proj_params[il]['l'] = l
proj_params[il]['m'] = m proj_params[il]['m'] = m